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CAS Number: 107-11-9
SMILES : NCC=C
CHEM : 2-Propen-1-amine
MOL FOR: C3 H7 N1
MOL WT : 57.10
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.21
Log Kow (Exper. database match) = 0.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 60.84 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 257 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.43E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -88.2 deg C
BP (exp database): 53.3 deg C
VP (exp database): 2.42E+02 mm Hg (3.23E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: 0.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8988e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.95E-006 atm-m3/mole (1.01E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.82E-05 atm-m3/mole (1.84E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.931E-005 atm-m3/mole (1.956E+000 Pa-m3/mole)
VP: 257 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.03 (exp database)
Log Kaw used: -3.128 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8742
Biowin2 (Non-Linear Model) : 0.9647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0974 (weeks )
Biowin4 (Primary Survey Model) : 3.8086 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6435
Biowin6 (MITI Non-Linear Model): 0.7517
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8188
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.23E+004 Pa (242 mm Hg)
Log Koa (Koawin est ): 3.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.3E-011
Octanol/air (Koa) model: 3.53E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.36E-009
Mackay model : 7.44E-009
Octanol/air (Koa) model: 2.83E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.9862 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.293 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
5.4E-009 (Junge-Pankow, Mackay avg)
2.83E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.26 L/kg (MCI method)
Log Koc: 1.385 (MCI method)
Koc : 8.316 L/kg (Kow method)
Log Koc: 0.920 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9468 days (HL = 0.113 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.006 (BCF = 0.9867)
Log BAF Arnot-Gobas method (upper trophic) = -0.006 (BAF = 0.9867)
log Kow used: 0.03 (expkow database)
Volatilization from Water:
Henry LC: 1.82E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 25.08 hours (1.045 days)
Half-Life from Model Lake : 337 hours (14.04 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.544 3.82 1000
Water 34.8 360 1000
Soil 64.5 720 1000
Sediment 0.0991 3.24e+003 0
Persistence Time: 373 hr